CID 23043555

123566-33-6

Structural Information

Molecular Formula

C₁₂H₁₂N₂O₂

SMILES

C1=CC=C(C=C1)CN2C=CN=C2CC(=O)O

InChI

InChI=1S/C12H12N2O2/c15-12(16)8-11-13-6-7-14(11)9-10-4-2-1-3-5-10/h1-7H,8-9H2,(H,15,16)

InChIKey

PEXJLERUJWJFKU-UHFFFAOYSA-N

Compound name

2-(1-benzylimidazol-2-yl)acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 14
Patents: 216.08987 Da
Monoisotopic Mass: 1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	217.09715	146.9
[M+Na]+	239.07909	154.7
[M-H]-	215.08259	149.8
[M+NH4]+	234.12369	163.5
[M+K]+	255.05303	151.2
[M+H-H2O]+	199.08713	138.7
[M+HCOO]-	261.08807	168.2
[M+CH3COO]-	275.10372	183.9
[M+Na-2H]-	237.06454	151.1
[M]+	216.08932	147.1
[M]-	216.09042	147.1

Literature stripe

literature stripe

Patent stripe

patents stripe